SupraBench/SupraDB-LigandScore

SupraDB-LigandScore What it is SupraBench/SupraDB-LigandScore is a SupraBench feature dataset generated from the SupraEngineering compute pipeline. Pipeline position: Phase 1 whole-pool ligand-only scoring by score_nodock; Phase 2 publish split. The table is designed to join with the Phase 0 SupraDB-GEOM identity table and the other feature datasets through inchikey. Schema Column Dtype Units Meaning inchikey string none Primary InChIKey… See the full description on the dataset page: https://huggingface.co/datasets/SupraBench/SupraDB-LigandScore.